(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
| Internal ID | 53b35d57-b7a7-4ed8-b6f2-fe7b75d98e35 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O5/c1-18(8-9-24(34)30(7,35)17-31)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22,24,31,34-35H,8-17H2,1-7H3/t18-,19+,22-,24-,27+,28+,29-,30-/m0/s1 |
| InChI Key | NAETYGPWGSNZTO-VBZINLSISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H48O5 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/696bb990-864d-11ee-9c11-2f399b8c5ab2.jpg "2D Structure of (5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.31% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.19% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.05% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 93.01% | 93.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.90% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.67% | 97.79% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.57% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.71% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.59% | 93.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.70% | 97.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.53% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.25% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.79% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.06% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.82% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.47% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.19% | 82.69% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.09% | 83.82% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.06% | 97.14% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.03% | 94.78% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.03% | 95.38% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.56% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.51% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.38% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163077087 |
| LOTUS | LTS0204916 |
| wikiData | Q105176202 |